GENERAL INFO

Title: 000224608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H29N5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -861.569540940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2745 1.2620 -0.1551 1.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0056 -117.7358 -120.5898 -6.5867 2.3236 -4.7352

JOB |

Energies

Energy Value Units
SCF Done: -861.569423906 Eh
Zero-point correction 0.428919 Eh
Thermal correction to Energy 0.452894 Eh
Thermal correction to Enthalpy 0.453839 Eh
Thermal correction to Gibbs Free Energy 0.371708 Eh
Sum of electronic and zero-point Energies -861.140505 Eh
Sum of electronic and thermal Energies -861.116529 Eh
Sum of electronic and thermal Enthalpies -861.115585 Eh
Sum of electronic and thermal Free Energies -861.197716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2616 1.2537 -0.2761 1.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3410 -115.8303 -122.7862 6.9990 0.6433 2.9031

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